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likai0106

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mazuju028(½ð±Ò+1): лл½»Á÷ 2011-11-09 10:59:51
ÒýÓûØÌû:
1Â¥: Originally posted by hshmama at 2011-11-09 09:35:07:
¿´µ½¸öÓÃÀ´È·¶¨ENCUT µÄ½Å±¾³ÌÐò£¬ÇëÎÊÕâ¸ö½Å±¾¸úÁíÍâËĸöÎļþÓÐÊ²Ã´Çø±ð£¬Êǵ¥¶ÀÔËÐÐÕâ¸ö½Å±¾£¬»¹ÊǸúÁíÍâËĸöÎļþÒ»ÆðÔËÐУ¬»òÕßÊǰÑÕâ¸ö½Å±¾·Åµ½Ä³Ò»¸öÎļþÖУ¿Ð»Ð»

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2Â¥2011-11-09 09:41:30
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hshmama

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ÒýÓûØÌû:
2Â¥: Originally posted by likai0106 at 2011-11-09 09:41:30:
ENCUT½Å±¾Ï൱ÓÚINCARºÍÁ½ÍâÈý¸öÎļþÒ»ÆðʹÓÃ

ΪʲôÎÒÔËÐÐENCU½Å±¾ºÍÁíÍâÈý¸öÎļþºóÖ»Êä³öoutputÎļþ£¬ÀïÃæÏÔʾError reading item 'IMAGES' from file INCAR£¿Ð»Ð»
3Â¥2011-11-09 10:25:14
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likai0106

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ÒýÓûØÌû:
3Â¥: Originally posted by hshmama at 2011-11-09 10:25:14:
ΪʲôÎÒÔËÐÐENCU½Å±¾ºÍÁíÍâÈý¸öÎļþºóÖ»Êä³öoutputÎļþ£¬ÀïÃæÏÔʾError reading item 'IMAGES' from file INCAR£¿Ð»Ð»

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4Â¥2011-11-09 10:52:58
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hshmama

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ÒýÓûØÌû:
4Â¥: Originally posted by likai0106 at 2011-11-09 10:52:58:
ÄܰÑÄãµÄ½Å±¾Ìù³öÀ´¿´¿´Ã´

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#!/bin/sh
rm WAVECAR
for i in 150 200 250 300 350 400
do
cat > INCAR < SYSTEM = Si-Diamond
ENCUT = $i
ISTART = 0 ; ICHARG = 2
ISMEAR = -5
PREC = Accurate
!
echo "ENCUT = $i eV" ; time vasp
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }'`
echo $i $E >>comment
done
5Â¥2011-11-09 10:54:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hshmama

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ÒýÓûØÌû:
2Â¥: Originally posted by likai0106 at 2011-11-09 09:41:30:
ENCUT½Å±¾Ï൱ÓÚINCARºÍÁ½ÍâÈý¸öÎļþÒ»ÆðʹÓÃ

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Error reading item 'ENCUT' from file INCAR.
Error code was IERR=5 ... . Found N=    0 data
6Â¥2011-11-09 10:57:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

likai0106

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zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-11-09 12:41:08
ÒýÓûØÌû:
5Â¥: Originally posted by hshmama at 2011-11-09 10:54:49:
¾ÍÊÇÍøÉϽ̲ÄÀïµÄ
#!/bin/sh
rm WAVECAR
for i in 150 200 250 300 350 400
do
cat > INCAR <<!
SYSTEM = Si-Diamond
ENCUT = $i
ISTART = 0 ; ICHARG = 2
ISMEAR = -5
PREC = Accurate
!
...

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7Â¥2011-11-09 10:58:00
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hshmama

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ÒýÓûØÌû:
7Â¥: Originally posted by likai0106 at 2011-11-09 10:58:00:
ÎÒÖªµÀÁË£¬½Å±¾ÊÇENCUT.shÎļþ£¬ËùÒÔÓÅ»¯Ê±²»ÒªÔËÐÐvasp£¬ÒªÓÃsh ENCUT.shÈ¥×ö¡£

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8Â¥2011-11-09 11:00:22
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mazuju028

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zzy870720z(½ð±Ò+1): лл½¨Òé 2011-11-09 12:41:24
time vasp¸Ä³ÉÄã»ú×ÓÉÏÔËÐÐvaspµÄÃüÁîÊÔÊÔ£»
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9Â¥2011-11-09 11:00:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

likai0106

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zzy870720z(½ð±Ò+2): ллָ½Ì 2011-11-09 12:41:34
ÒýÓûØÌû:
8Â¥: Originally posted by hshmama at 2011-11-09 11:00:22:
²»ºÃÒâ˼£¬¸Õ½Ó´¥VASP£¬Õâ¸ösh ENCUT.shÊÇʲô¶«Î÷

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10Â¥2011-11-09 11:02:41
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